FMO DATABASE

FMODB ID: 52G1Z

Calculation Name: 3MLR-L-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MLR

Chain ID: L

ChEMBL ID:

UniProt ID: P12490

Base Structure: X-ray

Registration Date: 2023-06-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	217
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2121522.694935
FMO2-HF: Nuclear repulsion	2039683.477516
FMO2-HF: Total energy	-81839.217418
FMO2-MP2: Total energy	-82078.541236

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(L:1:SER)

Summations of interaction energy for fragment #1(L:1:SER)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-19.817	-30.332	33.731	-11.754	-11.463	-0.041

Interaction energy analysis for fragmet #1(L:1:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.079 / q_NPA : -0.078

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	L	3	ASP	-1	-0.843	-0.917	3.807	-4.003	-2.615	-0.005	-0.633	-0.751	0.000
4	L	4	LEU	0	-0.055	-0.033	5.956	0.676	0.676	0.000	0.000	0.000	0.000
5	L	5	THR	0	0.031	0.010	8.307	0.082	0.082	0.000	0.000	0.000	0.000
6	L	6	GLN	0	0.027	-0.014	11.958	0.042	0.042	0.000	0.000	0.000	0.000
7	L	7	PRO	0	-0.019	0.010	14.856	-0.005	-0.005	0.000	0.000	0.000	0.000
8	L	8	PRO	0	0.086	0.058	18.528	0.009	0.009	0.000	0.000	0.000	0.000
9	L	9	SER	0	-0.027	-0.015	19.551	0.019	0.019	0.000	0.000	0.000	0.000
10	L	11	VAL	0	-0.003	0.003	21.879	-0.001	-0.001	0.000	0.000	0.000	0.000
11	L	12	SER	0	-0.005	0.001	24.551	0.008	0.008	0.000	0.000	0.000	0.000
12	L	13	VAL	0	0.004	0.003	28.293	-0.001	-0.001	0.000	0.000	0.000	0.000
13	L	14	SER	0	0.025	0.010	30.398	0.001	0.001	0.000	0.000	0.000	0.000
14	L	15	PRO	0	0.017	-0.002	33.529	-0.001	-0.001	0.000	0.000	0.000	0.000
15	L	16	GLY	0	-0.026	-0.002	34.195	0.004	0.004	0.000	0.000	0.000	0.000
16	L	17	GLN	0	-0.018	-0.001	32.934	0.003	0.003	0.000	0.000	0.000	0.000
17	L	18	THR	0	-0.016	-0.019	27.791	0.000	0.000	0.000	0.000	0.000	0.000
18	L	19	ALA	0	0.004	0.025	25.801	-0.002	-0.002	0.000	0.000	0.000	0.000
19	L	20	SER	0	-0.023	-0.020	23.175	0.000	0.000	0.000	0.000	0.000	0.000
20	L	21	ILE	0	0.008	0.009	17.721	-0.006	-0.006	0.000	0.000	0.000	0.000
21	L	22	SER	0	0.025	0.016	17.245	0.003	0.003	0.000	0.000	0.000	0.000
22	L	23	CYS	0	0.001	0.006	11.501	-0.019	-0.019	0.000	0.000	0.000	0.000
23	L	24	SER	0	-0.031	-0.006	12.332	0.071	0.071	0.000	0.000	0.000	0.000
24	L	25	GLY	0	0.090	0.037	8.407	-0.183	-0.183	0.000	0.000	0.000	0.000
25	L	26	ASP	-1	-0.901	-0.948	7.033	-0.639	-0.639	0.000	0.000	0.000	0.000
26	L	27	LYS	1	0.833	0.902	3.996	-0.259	-0.059	-0.001	-0.025	-0.175	0.000
27	L	28	LEU	0	0.012	0.020	8.193	0.059	0.059	0.000	0.000	0.000	0.000
28	L	29	ASP	-1	-0.840	-0.903	10.285	-0.046	-0.046	0.000	0.000	0.000	0.000
29	L	30	ASP	-1	-0.854	-0.907	10.925	0.212	0.212	0.000	0.000	0.000	0.000
30	L	31	LYS	1	0.745	0.868	7.320	-0.300	-0.300	0.000	0.000	0.000	0.000
31	L	32	TYR	0	-0.066	-0.031	10.631	-0.063	-0.063	0.000	0.000	0.000	0.000
32	L	33	VAL	0	0.012	0.008	10.725	-0.004	-0.004	0.000	0.000	0.000	0.000
33	L	34	SER	0	-0.048	-0.025	12.123	0.044	0.044	0.000	0.000	0.000	0.000
34	L	35	TRP	0	-0.002	-0.004	13.361	-0.061	-0.061	0.000	0.000	0.000	0.000
35	L	36	TYR	0	-0.014	-0.016	13.043	0.046	0.046	0.000	0.000	0.000	0.000
36	L	37	TYR	0	-0.008	-0.013	17.445	-0.016	-0.016	0.000	0.000	0.000	0.000
37	L	38	GLN	0	0.006	-0.010	19.233	-0.011	-0.011	0.000	0.000	0.000	0.000
38	L	39	ARG	1	0.914	0.965	21.676	0.095	0.095	0.000	0.000	0.000	0.000
39	L	40	PRO	0	0.037	-0.008	24.847	0.001	0.001	0.000	0.000	0.000	0.000
40	L	41	GLY	0	-0.002	0.003	25.061	0.010	0.010	0.000	0.000	0.000	0.000
41	L	42	GLN	0	-0.045	-0.005	25.341	0.013	0.013	0.000	0.000	0.000	0.000
42	L	43	SER	0	0.020	0.012	22.137	-0.011	-0.011	0.000	0.000	0.000	0.000
43	L	44	PRO	0	-0.006	-0.010	17.627	0.004	0.004	0.000	0.000	0.000	0.000
44	L	45	VAL	0	-0.012	0.004	20.101	0.018	0.018	0.000	0.000	0.000	0.000
45	L	46	LEU	0	-0.015	-0.001	16.990	-0.015	-0.015	0.000	0.000	0.000	0.000
46	L	47	LEU	0	-0.018	-0.010	19.053	0.014	0.014	0.000	0.000	0.000	0.000
47	L	48	MET	0	-0.029	-0.018	18.085	0.015	0.015	0.000	0.000	0.000	0.000
48	L	49	TYR	0	0.034	0.016	16.206	-0.013	-0.013	0.000	0.000	0.000	0.000
49	L	50	GLN	0	0.027	0.019	15.672	0.005	0.005	0.000	0.000	0.000	0.000
50	L	51	ASP	-1	-0.780	-0.879	14.660	-0.052	-0.052	0.000	0.000	0.000	0.000
51	L	52	PHE	0	-0.030	-0.023	16.909	-0.013	-0.013	0.000	0.000	0.000	0.000
52	L	53	LYS	1	0.860	0.943	19.998	0.021	0.021	0.000	0.000	0.000	0.000
53	L	54	ARG	1	0.910	0.938	21.000	0.051	0.051	0.000	0.000	0.000	0.000
54	L	55	PRO	0	-0.030	0.003	21.582	0.010	0.010	0.000	0.000	0.000	0.000
55	L	56	SER	0	0.030	-0.005	24.110	-0.001	-0.001	0.000	0.000	0.000	0.000
56	L	57	GLY	0	-0.015	-0.011	27.330	-0.002	-0.002	0.000	0.000	0.000	0.000
57	L	58	ILE	0	-0.018	0.017	23.727	-0.003	-0.003	0.000	0.000	0.000	0.000
58	L	59	PRO	0	0.008	-0.002	27.092	0.005	0.005	0.000	0.000	0.000	0.000
59	L	60	GLU	-1	-0.819	-0.921	27.917	-0.051	-0.051	0.000	0.000	0.000	0.000
60	L	61	ARG	1	0.733	0.865	29.058	0.083	0.083	0.000	0.000	0.000	0.000
61	L	62	LEU	0	0.000	0.015	22.690	-0.006	-0.006	0.000	0.000	0.000	0.000
62	L	63	SER	0	0.010	-0.007	24.161	0.006	0.006	0.000	0.000	0.000	0.000
63	L	64	GLY	0	0.036	0.021	20.025	-0.014	-0.014	0.000	0.000	0.000	0.000
64	L	65	SER	0	-0.027	-0.017	19.499	0.015	0.015	0.000	0.000	0.000	0.000
65	L	66	LYS	1	0.852	0.910	13.110	0.029	0.029	0.000	0.000	0.000	0.000
66	L	67	SER	0	-0.010	0.009	17.827	0.023	0.023	0.000	0.000	0.000	0.000
67	L	68	GLY	0	0.040	0.024	17.414	-0.020	-0.020	0.000	0.000	0.000	0.000
68	L	69	LYS	1	0.804	0.873	11.508	0.144	0.144	0.000	0.000	0.000	0.000
69	L	70	THR	0	0.032	0.010	12.883	-0.074	-0.074	0.000	0.000	0.000	0.000
70	L	71	ALA	0	0.003	0.018	13.746	0.045	0.045	0.000	0.000	0.000	0.000
71	L	72	THR	0	-0.019	-0.037	15.476	-0.037	-0.037	0.000	0.000	0.000	0.000
72	L	73	LEU	0	-0.018	0.014	18.434	0.024	0.024	0.000	0.000	0.000	0.000
73	L	74	THR	0	0.005	-0.019	20.088	-0.006	-0.006	0.000	0.000	0.000	0.000
74	L	75	ILE	0	0.020	0.014	23.368	0.010	0.010	0.000	0.000	0.000	0.000
75	L	76	SER	0	0.005	-0.001	26.348	0.002	0.002	0.000	0.000	0.000	0.000
76	L	77	GLY	0	0.025	-0.005	29.942	0.001	0.001	0.000	0.000	0.000	0.000
77	L	78	THR	0	-0.068	-0.031	28.545	0.002	0.002	0.000	0.000	0.000	0.000
78	L	79	GLN	0	0.039	0.011	31.126	0.007	0.007	0.000	0.000	0.000	0.000
79	L	80	SER	0	0.058	0.013	31.310	-0.004	-0.004	0.000	0.000	0.000	0.000
80	L	81	LEU	0	-0.025	-0.011	31.307	-0.005	-0.005	0.000	0.000	0.000	0.000
81	L	82	ASP	-1	-0.707	-0.797	27.328	-0.099	-0.099	0.000	0.000	0.000	0.000
82	L	83	GLU	-1	-0.866	-0.906	26.302	-0.123	-0.123	0.000	0.000	0.000	0.000
83	L	84	GLY	0	-0.018	0.003	24.638	0.008	0.008	0.000	0.000	0.000	0.000
84	L	85	ASP	-1	-0.805	-0.853	19.343	-0.211	-0.211	0.000	0.000	0.000	0.000
85	L	86	TYR	0	-0.037	-0.052	18.557	0.019	0.019	0.000	0.000	0.000	0.000
86	L	87	TYR	0	0.014	0.030	13.360	-0.024	-0.024	0.000	0.000	0.000	0.000
87	L	89	GLN	0	0.018	-0.008	8.306	-0.033	-0.033	0.000	0.000	0.000	0.000
88	L	90	ALA	0	0.041	0.023	6.792	0.133	0.133	0.000	0.000	0.000	0.000
89	L	91	TRP	0	0.014	0.007	5.585	-0.245	-0.245	0.000	0.000	0.000	0.000
90	L	92	ASP	-1	-0.760	-0.845	1.709	-13.876	-20.035	18.991	-7.297	-5.535	-0.041
91	L	93	ALA	0	-0.025	-0.016	4.133	-0.715	-0.567	0.000	-0.051	-0.097	0.000
92	L	94	SER	0	0.008	0.006	3.922	0.407	0.450	-0.001	-0.005	-0.037	0.000
93	L	95	THR	0	0.008	0.008	6.662	0.135	0.135	0.000	0.000	0.000	0.000
94	L	95	GLY	0	0.039	0.034	9.678	0.065	0.065	0.000	0.000	0.000	0.000
95	L	95	VAL	0	0.037	0.006	10.495	-0.130	-0.130	0.000	0.000	0.000	0.000
96	L	95	SER	0	-0.005	-0.001	13.001	-0.056	-0.056	0.000	0.000	0.000	0.000
97	L	95	GLY	0	-0.020	0.001	14.173	-0.052	-0.052	0.000	0.000	0.000	0.000
98	L	95	GLY	0	-0.003	-0.011	13.643	0.069	0.069	0.000	0.000	0.000	0.000
99	L	95	GLY	0	-0.022	-0.003	13.854	0.002	0.002	0.000	0.000	0.000	0.000
100	L	96	THR	0	-0.030	-0.023	9.086	0.064	0.064	0.000	0.000	0.000	0.000
101	L	97	LYS	1	0.975	0.997	4.620	-3.452	-3.410	-0.001	-0.004	-0.037	0.000
102	L	98	LEU	0	-0.009	-0.017	6.540	-0.033	-0.033	0.000	0.000	0.000	0.000
103	L	99	THR	0	-0.033	-0.026	2.695	0.101	1.171	0.248	-0.430	-0.888	0.002
104	L	100	VAL	0	-0.005	0.012	4.820	-0.175	-0.105	-0.001	-0.002	-0.067	0.000
105	L	101	LEU	0	-0.022	0.001	1.684	2.516	-4.836	14.502	-3.304	-3.846	-0.002
106	L	102	PHE	0	0.010	-0.022	5.087	0.470	0.505	-0.001	-0.003	-0.030	0.000
107	L	103	GLY	0	0.048	0.028	8.359	-0.206	-0.206	0.000	0.000	0.000	0.000
108	L	104	ASP	-1	-0.923	-0.969	10.444	-0.759	-0.759	0.000	0.000	0.000	0.000
109	L	105	GLY	0	-0.045	-0.020	12.999	0.077	0.077	0.000	0.000	0.000	0.000
110	L	106	THR	0	-0.061	-0.039	15.687	-0.003	-0.003	0.000	0.000	0.000	0.000
111	L	106	ARG	1	0.805	0.862	18.855	0.199	0.199	0.000	0.000	0.000	0.000
112	L	107	LEU	0	-0.053	-0.030	22.311	0.004	0.004	0.000	0.000	0.000	0.000
113	L	108	THR	0	-0.025	-0.023	24.794	0.005	0.005	0.000	0.000	0.000	0.000
114	L	109	VAL	0	-0.026	-0.025	28.405	0.001	0.001	0.000	0.000	0.000	0.000
115	L	110	LEU	0	-0.017	-0.022	31.275	0.005	0.005	0.000	0.000	0.000	0.000
116	L	111	GLY	0	0.000	-0.005	34.395	0.004	0.004	0.000	0.000	0.000	0.000
117	L	112	GLN	0	-0.079	-0.032	37.058	0.008	0.008	0.000	0.000	0.000	0.000
118	L	113	PRO	0	0.027	0.003	38.810	-0.004	-0.004	0.000	0.000	0.000	0.000
119	L	114	LYS	1	0.871	0.940	37.141	0.087	0.087	0.000	0.000	0.000	0.000
120	L	115	ALA	0	-0.049	-0.031	39.716	0.004	0.004	0.000	0.000	0.000	0.000
121	L	116	ALA	0	0.045	0.018	40.284	-0.004	-0.004	0.000	0.000	0.000	0.000
122	L	117	PRO	0	-0.019	0.009	39.288	0.002	0.002	0.000	0.000	0.000	0.000
123	L	118	SER	0	0.005	0.009	41.706	0.003	0.003	0.000	0.000	0.000	0.000
124	L	119	VAL	0	0.010	-0.009	41.624	-0.002	-0.002	0.000	0.000	0.000	0.000
125	L	120	THR	0	-0.005	0.006	44.186	0.004	0.004	0.000	0.000	0.000	0.000
126	L	121	LEU	0	-0.039	-0.015	43.115	-0.002	-0.002	0.000	0.000	0.000	0.000
127	L	122	PHE	0	-0.003	-0.005	45.328	0.003	0.003	0.000	0.000	0.000	0.000
128	L	123	PRO	0	-0.004	0.002	46.070	-0.002	-0.002	0.000	0.000	0.000	0.000
129	L	124	PRO	0	0.040	0.020	46.649	0.000	0.000	0.000	0.000	0.000	0.000
130	L	125	SER	0	-0.017	-0.012	48.340	0.001	0.001	0.000	0.000	0.000	0.000
131	L	126	SER	0	0.010	-0.022	50.899	0.000	0.000	0.000	0.000	0.000	0.000
132	L	127	GLU	-1	-0.839	-0.908	51.798	-0.030	-0.030	0.000	0.000	0.000	0.000
133	L	128	GLU	-1	-0.792	-0.873	44.765	-0.042	-0.042	0.000	0.000	0.000	0.000
134	L	129	LEU	0	0.003	-0.002	49.450	0.001	0.001	0.000	0.000	0.000	0.000
135	L	130	GLN	0	-0.072	-0.029	51.045	0.001	0.001	0.000	0.000	0.000	0.000
136	L	131	ALA	0	-0.022	0.006	49.308	0.001	0.001	0.000	0.000	0.000	0.000
137	L	132	ASN	0	-0.073	-0.042	48.989	0.000	0.000	0.000	0.000	0.000	0.000
138	L	133	LYS	1	0.895	0.946	41.734	0.039	0.039	0.000	0.000	0.000	0.000
139	L	134	ALA	0	0.003	-0.008	44.737	0.001	0.001	0.000	0.000	0.000	0.000
140	L	135	THR	0	-0.022	-0.032	40.795	-0.003	-0.003	0.000	0.000	0.000	0.000
141	L	136	LEU	0	-0.049	0.000	42.188	0.002	0.002	0.000	0.000	0.000	0.000
142	L	137	VAL	0	0.011	-0.004	41.104	-0.004	-0.004	0.000	0.000	0.000	0.000
143	L	138	CYS	0	-0.083	-0.019	39.576	-0.002	-0.002	0.000	0.000	0.000	0.000
144	L	139	LEU	0	0.001	0.001	39.897	-0.004	-0.004	0.000	0.000	0.000	0.000
145	L	140	ILE	0	-0.003	-0.004	36.710	0.002	0.002	0.000	0.000	0.000	0.000
146	L	141	SER	0	0.034	0.000	39.946	-0.002	-0.002	0.000	0.000	0.000	0.000
147	L	142	ASP	-1	-0.810	-0.897	41.706	-0.057	-0.057	0.000	0.000	0.000	0.000
148	L	143	PHE	0	0.025	0.031	34.692	0.001	0.001	0.000	0.000	0.000	0.000
149	L	144	TYR	0	0.026	0.022	34.073	-0.001	-0.001	0.000	0.000	0.000	0.000
150	L	145	PRO	0	0.072	0.013	32.833	0.004	0.004	0.000	0.000	0.000	0.000
151	L	146	GLY	0	0.007	0.006	32.967	0.003	0.003	0.000	0.000	0.000	0.000
152	L	147	ALA	0	-0.010	-0.011	29.880	-0.007	-0.007	0.000	0.000	0.000	0.000
153	L	148	VAL	0	-0.009	-0.003	31.592	0.006	0.006	0.000	0.000	0.000	0.000
154	L	149	THR	0	0.011	0.018	29.835	-0.008	-0.008	0.000	0.000	0.000	0.000
155	L	150	VAL	0	0.008	-0.007	32.444	0.007	0.007	0.000	0.000	0.000	0.000
156	L	151	ALA	0	-0.060	-0.022	33.755	-0.006	-0.006	0.000	0.000	0.000	0.000
157	L	152	TRP	0	0.052	0.016	35.983	0.007	0.007	0.000	0.000	0.000	0.000
158	L	153	LYS	1	0.805	0.873	38.353	0.064	0.064	0.000	0.000	0.000	0.000
159	L	154	ALA	0	0.068	0.044	41.100	0.002	0.002	0.000	0.000	0.000	0.000
160	L	155	ASP	-1	-0.771	-0.890	43.419	-0.043	-0.043	0.000	0.000	0.000	0.000
161	L	156	SER	0	-0.046	-0.029	44.659	-0.001	-0.001	0.000	0.000	0.000	0.000
162	L	157	SER	0	-0.075	-0.017	40.990	-0.003	-0.003	0.000	0.000	0.000	0.000
163	L	158	PRO	0	0.027	-0.001	36.402	0.000	0.000	0.000	0.000	0.000	0.000
164	L	159	VAL	0	0.010	0.018	37.019	0.002	0.002	0.000	0.000	0.000	0.000
165	L	160	LYS	1	0.948	0.957	30.920	0.109	0.109	0.000	0.000	0.000	0.000
166	L	161	ALA	0	0.008	0.010	32.876	-0.003	-0.003	0.000	0.000	0.000	0.000
167	L	162	GLY	0	0.055	0.020	33.757	0.003	0.003	0.000	0.000	0.000	0.000
168	L	163	VAL	0	-0.040	-0.013	32.963	0.003	0.003	0.000	0.000	0.000	0.000
169	L	164	GLU	-1	-0.887	-0.929	30.008	-0.105	-0.105	0.000	0.000	0.000	0.000
170	L	165	THR	0	-0.042	-0.022	31.308	0.007	0.007	0.000	0.000	0.000	0.000
171	L	166	THR	0	0.011	0.015	30.761	-0.007	-0.007	0.000	0.000	0.000	0.000
172	L	167	THR	0	-0.017	-0.010	27.825	-0.007	-0.007	0.000	0.000	0.000	0.000
173	L	168	PRO	0	-0.026	-0.017	30.376	0.006	0.006	0.000	0.000	0.000	0.000
174	L	169	SER	0	0.003	0.012	32.155	-0.002	-0.002	0.000	0.000	0.000	0.000
175	L	170	LYS	1	0.876	0.949	34.619	0.083	0.083	0.000	0.000	0.000	0.000
176	L	171	GLN	0	0.024	-0.005	36.810	0.002	0.002	0.000	0.000	0.000	0.000
177	L	172	SER	0	0.039	-0.001	40.547	0.000	0.000	0.000	0.000	0.000	0.000
178	L	173	ASN	0	-0.021	-0.005	43.117	-0.002	-0.002	0.000	0.000	0.000	0.000
179	L	174	ASN	0	-0.010	-0.015	39.818	-0.002	-0.002	0.000	0.000	0.000	0.000
180	L	175	LYS	1	0.857	0.958	38.842	0.057	0.057	0.000	0.000	0.000	0.000
181	L	176	TYR	0	-0.004	-0.016	32.519	0.002	0.002	0.000	0.000	0.000	0.000
182	L	177	ALA	0	0.021	0.014	37.137	0.003	0.003	0.000	0.000	0.000	0.000
183	L	178	ALA	0	-0.017	-0.018	34.964	-0.005	-0.005	0.000	0.000	0.000	0.000
184	L	179	SER	0	0.015	0.026	35.789	0.003	0.003	0.000	0.000	0.000	0.000
185	L	180	SER	0	-0.003	-0.014	34.820	-0.005	-0.005	0.000	0.000	0.000	0.000
186	L	181	TYR	0	0.011	0.002	35.884	0.005	0.005	0.000	0.000	0.000	0.000
187	L	182	LEU	0	0.026	0.024	36.584	-0.004	-0.004	0.000	0.000	0.000	0.000
188	L	183	SER	0	-0.029	-0.008	37.830	0.005	0.005	0.000	0.000	0.000	0.000
189	L	184	LEU	0	-0.034	-0.018	39.726	-0.002	-0.002	0.000	0.000	0.000	0.000
190	L	185	THR	0	-0.050	-0.044	42.485	0.001	0.001	0.000	0.000	0.000	0.000
191	L	186	PRO	0	0.066	0.022	45.185	-0.001	-0.001	0.000	0.000	0.000	0.000
192	L	187	GLU	-1	-0.851	-0.913	48.185	-0.032	-0.032	0.000	0.000	0.000	0.000
193	L	188	GLN	0	-0.001	0.022	41.393	0.000	0.000	0.000	0.000	0.000	0.000
194	L	189	TRP	0	0.051	0.027	46.820	-0.001	-0.001	0.000	0.000	0.000	0.000
195	L	190	LYS	1	0.954	0.971	48.081	0.028	0.028	0.000	0.000	0.000	0.000
196	L	191	SER	0	-0.058	-0.045	49.230	0.001	0.001	0.000	0.000	0.000	0.000
197	L	192	HIS	0	-0.101	-0.036	45.406	-0.002	-0.002	0.000	0.000	0.000	0.000
198	L	193	LYS	1	0.885	0.923	49.395	0.041	0.041	0.000	0.000	0.000	0.000
199	L	194	SER	0	-0.046	-0.022	48.900	0.000	0.000	0.000	0.000	0.000	0.000
200	L	195	TYR	0	0.058	0.028	42.498	0.000	0.000	0.000	0.000	0.000	0.000
201	L	196	SER	0	0.001	-0.016	43.223	0.003	0.003	0.000	0.000	0.000	0.000
202	L	198	GLN	0	0.030	0.005	39.288	0.002	0.002	0.000	0.000	0.000	0.000
203	L	199	VAL	0	0.017	0.001	36.873	-0.005	-0.005	0.000	0.000	0.000	0.000
204	L	200	THR	0	-0.020	-0.010	34.828	0.004	0.004	0.000	0.000	0.000	0.000
205	L	201	HIS	0	-0.006	-0.014	35.089	-0.004	-0.004	0.000	0.000	0.000	0.000
206	L	202	GLU	-1	-0.835	-0.913	33.620	-0.101	-0.101	0.000	0.000	0.000	0.000
207	L	203	GLY	0	-0.007	-0.005	35.003	0.003	0.003	0.000	0.000	0.000	0.000
208	L	204	SER	0	-0.020	0.007	36.344	0.005	0.005	0.000	0.000	0.000	0.000
209	L	205	THR	0	-0.034	-0.022	38.579	-0.002	-0.002	0.000	0.000	0.000	0.000
210	L	206	VAL	0	-0.011	0.005	40.725	0.004	0.004	0.000	0.000	0.000	0.000
211	L	207	GLU	-1	-0.807	-0.872	41.947	-0.066	-0.066	0.000	0.000	0.000	0.000
212	L	208	LYS	1	0.851	0.930	43.984	0.055	0.055	0.000	0.000	0.000	0.000
213	L	209	THR	0	0.022	-0.003	45.237	-0.002	-0.002	0.000	0.000	0.000	0.000
214	L	210	VAL	0	-0.027	-0.008	46.786	0.002	0.002	0.000	0.000	0.000	0.000
215	L	211	ALA	0	0.050	0.005	49.123	-0.001	-0.001	0.000	0.000	0.000	0.000
216	L	212	PRO	0	-0.021	0.001	50.888	0.001	0.001	0.000	0.000	0.000	0.000
217	L	213	THR	0	-0.006	0.009	53.208	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(L:1:SER)